1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H30F3N7O3 — CID 57387427

IUPAC1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H30F3N7O3/c30-29(31,32)17-33-28(41)36-21-3-1-4-23(14-21)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)22-8-10-37(11-9-22)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,22,26H,2,5,8-12,17H2,(H2,33,36,41)
InChIKeyQRFOYMWLPXOUDI-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.92
Rot. Bonds6

About 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387427) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387427
Molecular FormulaC29H30F3N7O3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC Name1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H30F3N7O3/c30-29(31,32)17-33-28(41)36-21-3-1-4-23(14-21)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)22-8-10-37(11-9-22)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,22,26H,2,5,8-12,17H2,(H2,33,36,41)
InChIKeyQRFOYMWLPXOUDI-UHFFFAOYSA-N
XLogP4.92
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 51355621
1-[3-[7-[1-(Oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161854
US10214537, Example 700
CID 130363175
US10214537, Example 727
CID 130363202
4-[3-[4-Amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
CID 137641383
4-[3-[4-Amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]morpholin-3-one
CID 137642662
N-[(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 145979658
N-[3-(7-{1-[1-(tetrahydrofuran-2-ylacetyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57384358
N-[3-(7-{1-[2-(3-Methoxypyrrolidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385383
N-(Tetrahydrofuran-2-ylmethyl)-3-{1-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]-1H-benzimidazol-5-yl}benzamide
CID 57385888
N-(Tetrahydrofuran-2-ylmethyl)-4-{1-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]-1H-benzimidazol-5-yl}benzamide
CID 57386417
N-(Tetrahydrofuran-2-ylmethyl)-2-(4-{1-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]-1H-benzimidazol-5-yl}phenyl)propanamide
CID 57386921

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387427) is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1.
What is the InChIKey of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QRFOYMWLPXOUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c30-29(31,32)17-33-28(41)36-21-3-1-4-23(14-21)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)22-8-10-37(11-9-22)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,22,26H,2,5,8-12,17H2,(H2,33,36,41).
What are the key properties of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 581.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).